HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 8.205 | 14.465 | 17.542 | 70.83 | 81.49 | 82.58 | - | - | Download CIF |
| MACE | P-1 (2) | 8.205 | 14.451 | 17.556 | 70.85 | 81.64 | 82.89 | -1337.173 eV | 0.07% | Download CIF |
| MACE-OFF | P-1 (2) | 8.257 | 13.858 | 17.373 | 70.26 | 82.32 | 80.15 | -141610.921 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 8.211 | 14.476 | 17.555 | 70.86 | 81.51 | 82.56 | -1332.002 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.030 | 14.614 | 17.508 | 70.13 | 84.80 | 85.85 | -1337.037 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.083 | 14.179 | 17.405 | 69.84 | 84.84 | 82.87 | -141610.627 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.261 | 14.428 | 17.536 | 70.23 | 84.24 | 84.39 | -1331.893 eV | 0.64% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.